4-(2-imidazol-1-ylethylamino)benzenecarbothioamide

C12H14N4S — CID 54951452

IUPAC4-(2-imidazol-1-ylethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCn2ccnc2)cc1
InChIInChI=1S/C12H14N4S/c13-12(17)10-1-3-11(4-2-10)15-6-8-16-7-5-14-9-16/h1-5,7,9,15H,6,8H2,(H2,13,17)
InChIKeyMUUWMUXLQUHXRU-UHFFFAOYSA-N
MW246.34 g/mol
LogP1.63
Rot. Bonds5

About 4-(2-imidazol-1-ylethylamino)benzenecarbothioamide

4-(2-imidazol-1-ylethylamino)benzenecarbothioamide (PubChem CID 54951452) has the molecular formula C12H14N4S and a molecular weight of 246.34 g/mol. Its IUPAC name is 4-(2-imidazol-1-ylethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-(2-imidazol-1-ylethylamino)benzenecarbothioamide
PubChem CID54951452
Molecular FormulaC12H14N4S
Molecular Weight246.34 g/mol
Exact Mass246.09
IUPAC Name4-(2-imidazol-1-ylethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCn2ccnc2)cc1
InChIInChI=1S/C12H14N4S/c13-12(17)10-1-3-11(4-2-10)15-6-8-16-7-5-14-9-16/h1-5,7,9,15H,6,8H2,(H2,13,17)
InChIKeyMUUWMUXLQUHXRU-UHFFFAOYSA-N
XLogP1.63
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(2-imidazol-1-ylethylamino)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-N-(2-imidazol-1-ylethyl)-3-sulfanylidenepropanamide
CID 61460885
5-carbamothioyl-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide
CID 63724768
2-(4-carbamothioylphenyl)-N-(1-imidazol-1-ylpropan-2-yl)acetamide
CID 63591412
3-fluoro-N-(2-imidazol-1-ylethyl)aniline
CID 62564347
2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine
CID 61325096
5-[4-(2-imidazol-1-ylethylamino)benzoyl]-5,8-diazaspiro[3.5]nonan-9-one
CID 166259974
4-(3,3,3-trifluoropropylamino)benzenecarbothioamide
CID 63227391
3-(4-imidazol-1-ylbutylamino)pyridine-4-carbothioamide
CID 114288427
5-(2-imidazol-1-ylethylamino)pyridine-2-carbonitrile
CID 115487555
1-(2-imidazol-1-ylethyl)-3-phenylthiourea
CID 115570770
2-bromo-3-fluoro-4-(4-imidazol-1-ylbutylamino)benzenecarbothioamide
CID 107534995
2-imidazol-1-ylethylurea
CID 61061185

Frequently Asked Questions

What is the IUPAC name of 4-(2-imidazol-1-ylethylamino)benzenecarbothioamide?
The IUPAC name of 4-(2-imidazol-1-ylethylamino)benzenecarbothioamide (CID 54951452) is 4-(2-imidazol-1-ylethylamino)benzenecarbothioamide.
What is the SMILES notation for 4-(2-imidazol-1-ylethylamino)benzenecarbothioamide?
The canonical SMILES for 4-(2-imidazol-1-ylethylamino)benzenecarbothioamide is NC(=S)c1ccc(NCCn2ccnc2)cc1.
What is the InChIKey of 4-(2-imidazol-1-ylethylamino)benzenecarbothioamide?
The InChIKey is MUUWMUXLQUHXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S/c13-12(17)10-1-3-11(4-2-10)15-6-8-16-7-5-14-9-16/h1-5,7,9,15H,6,8H2,(H2,13,17).
What are the key properties of 4-(2-imidazol-1-ylethylamino)benzenecarbothioamide?
4-(2-imidazol-1-ylethylamino)benzenecarbothioamide has a molecular weight of 246.34 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-imidazol-1-ylethylamino)benzenecarbothioamide is sourced from PubChem (CID 54951452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).